(4R,5R)-4-[(4-bromophenyl)methyl]-5-ethyl-1,3-oxazolidin-2-one;carbon dioxide

C13H14BrNO4 — CID 160814022

IUPAC(4R,5R)-4-[(4-bromophenyl)methyl]-5-ethyl-1,3-oxazolidin-2-one;carbon dioxide
SMILESCC[C@H]1OC(=O)N[C@@H]1Cc1ccc(Br)cc1.O=C=O
InChIInChI=1S/C12H14BrNO2.CO2/c1-2-11-10(14-12(15)16-11)7-8-3-5-9(13)6-4-8;2-1-3/h3-6,10-11H,2,7H2,1H3,(H,14,15);/t10-,11-;/m1./s1
InChIKeySERAINXNVRXOTJ-NDXYWBNTSA-N
MW328.16 g/mol
LogP2.30
Rot. Bonds3

About (4R,5R)-4-[(4-bromophenyl)methyl]-5-ethyl-1,3-oxazolidin-2-one;carbon dioxide

(4R,5R)-4-[(4-bromophenyl)methyl]-5-ethyl-1,3-oxazolidin-2-one;carbon dioxide (PubChem CID 160814022) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is (4R,5R)-4-[(4-bromophenyl)methyl]-5-ethyl-1,3-oxazolidin-2-one;carbon dioxide.

Molecular Properties

Compound Name(4R,5R)-4-[(4-bromophenyl)methyl]-5-ethyl-1,3-oxazolidin-2-one;carbon dioxide
PubChem CID160814022
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name(4R,5R)-4-[(4-bromophenyl)methyl]-5-ethyl-1,3-oxazolidin-2-one;carbon dioxide
SMILESCC[C@H]1OC(=O)N[C@@H]1Cc1ccc(Br)cc1.O=C=O
InChIInChI=1S/C12H14BrNO2.CO2/c1-2-11-10(14-12(15)16-11)7-8-3-5-9(13)6-4-8;2-1-3/h3-6,10-11H,2,7H2,1H3,(H,14,15);/t10-,11-;/m1./s1
InChIKeySERAINXNVRXOTJ-NDXYWBNTSA-N
XLogP2.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(4-bromophenyl)methyl]-5-ethyl-1,3-oxazolidin-2-one;carbon dioxide?
The IUPAC name of (4R,5R)-4-[(4-bromophenyl)methyl]-5-ethyl-1,3-oxazolidin-2-one;carbon dioxide (CID 160814022) is (4R,5R)-4-[(4-bromophenyl)methyl]-5-ethyl-1,3-oxazolidin-2-one;carbon dioxide.
What is the SMILES notation for (4R,5R)-4-[(4-bromophenyl)methyl]-5-ethyl-1,3-oxazolidin-2-one;carbon dioxide?
The canonical SMILES for (4R,5R)-4-[(4-bromophenyl)methyl]-5-ethyl-1,3-oxazolidin-2-one;carbon dioxide is CC[C@H]1OC(=O)N[C@@H]1Cc1ccc(Br)cc1.O=C=O.
What is the InChIKey of (4R,5R)-4-[(4-bromophenyl)methyl]-5-ethyl-1,3-oxazolidin-2-one;carbon dioxide?
The InChIKey is SERAINXNVRXOTJ-NDXYWBNTSA-N. The full InChI is InChI=1S/C12H14BrNO2.CO2/c1-2-11-10(14-12(15)16-11)7-8-3-5-9(13)6-4-8;2-1-3/h3-6,10-11H,2,7H2,1H3,(H,14,15);/t10-,11-;/m1./s1.
What are the key properties of (4R,5R)-4-[(4-bromophenyl)methyl]-5-ethyl-1,3-oxazolidin-2-one;carbon dioxide?
(4R,5R)-4-[(4-bromophenyl)methyl]-5-ethyl-1,3-oxazolidin-2-one;carbon dioxide has a molecular weight of 328.16 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(4-bromophenyl)methyl]-5-ethyl-1,3-oxazolidin-2-one;carbon dioxide is sourced from PubChem (CID 160814022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).